tert-butyl 4-[1,5-bis(2-fluorophenyl)-4-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-oxopentan-2-yl]-4-methylpiperidine-1-carboxylate

C39H54F2N2O5 — CID 174479489

IUPACtert-butyl 4-[1,5-bis(2-fluorophenyl)-4-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-oxopentan-2-yl]-4-methylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C)(C(Cc2ccccc2F)C(=O)C(Cc2ccccc2F)C2(C)CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C39H54F2N2O5/c1-36(2,3)47-34(45)42-21-17-38(7,18-22-42)29(25-27-13-9-11-15-31(27)40)33(44)30(26-28-14-10-12-16-32(28)41)39(8)19-23-43(24-20-39)35(46)48-37(4,5)6/h9-16,29-30H,17-26H2,1-8H3
InChIKeyPNHOAEWENLPNGL-UHFFFAOYSA-N
MW668.87 g/mol
LogP8.63
Rot. Bonds8

About tert-butyl 4-[1,5-bis(2-fluorophenyl)-4-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-oxopentan-2-yl]-4-methylpiperidine-1-carboxylate

tert-butyl 4-[1,5-bis(2-fluorophenyl)-4-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-oxopentan-2-yl]-4-methylpiperidine-1-carboxylate (PubChem CID 174479489) has the molecular formula C39H54F2N2O5 and a molecular weight of 668.87 g/mol. Its IUPAC name is tert-butyl 4-[1,5-bis(2-fluorophenyl)-4-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-oxopentan-2-yl]-4-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1,5-bis(2-fluorophenyl)-4-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-oxopentan-2-yl]-4-methylpiperidine-1-carboxylate
PubChem CID174479489
Molecular FormulaC39H54F2N2O5
Molecular Weight668.87 g/mol
Exact Mass668.40
IUPAC Nametert-butyl 4-[1,5-bis(2-fluorophenyl)-4-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-oxopentan-2-yl]-4-methylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C)(C(Cc2ccccc2F)C(=O)C(Cc2ccccc2F)C2(C)CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C39H54F2N2O5/c1-36(2,3)47-34(45)42-21-17-38(7,18-22-42)29(25-27-13-9-11-15-31(27)40)33(44)30(26-28-14-10-12-16-32(28)41)39(8)19-23-43(24-20-39)35(46)48-37(4,5)6/h9-16,29-30H,17-26H2,1-8H3
InChIKeyPNHOAEWENLPNGL-UHFFFAOYSA-N
XLogP8.63
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.87
LogP ≤ 58.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[1,5-bis(2-fluorophenyl)-4-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-oxopentan-2-yl]-4-methylpiperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[(2-fluorophenyl)methyl]-4-methoxypiperidine-1-carboxylate
CID 18794739
tert-butyl 4-fluoro-4-(2-fluorophenyl)piperidine-1-carboxylate
CID 67059992
tert-butyl 4-[2-(2-fluorophenyl)ethyl]piperidine-1-carboxylate
CID 134385677
tert-butyl 3-[(2-fluorophenyl)methylamino]pyrrolidine-1-carboxylate
CID 78960868
4-(2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 45074519
tert-butyl 4-[4-[(2-fluorophenyl)methylamino]phenyl]piperazine-1-carboxylate
CID 162647853
tert-butyl 4-ethyl-4-(2-fluorophenyl)azepane-1-carboxylate
CID 123459614
tert-butyl 4-methyl-4-[2-[2-(trifluoromethyl)phenyl]acetyl]piperidine-1-carboxylate
CID 22248290
tert-butyl 4-(2-amino-2-oxoethyl)-4-(2-fluorophenyl)piperidine-1-carboxylate
CID 71623364
tert-butyl 3-[(2-fluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate
CID 104928512
tert-butyl 4-[4-[(2-fluorophenyl)methyl]-1-methoxycyclohexyl]piperazine-1-carboxylate
CID 69349923
1-benzylpiperidin-4-one;tert-butyl 4-[(2-fluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate
CID 67653210

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1,5-bis(2-fluorophenyl)-4-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-oxopentan-2-yl]-4-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1,5-bis(2-fluorophenyl)-4-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-oxopentan-2-yl]-4-methylpiperidine-1-carboxylate (CID 174479489) is tert-butyl 4-[1,5-bis(2-fluorophenyl)-4-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-oxopentan-2-yl]-4-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1,5-bis(2-fluorophenyl)-4-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-oxopentan-2-yl]-4-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1,5-bis(2-fluorophenyl)-4-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-oxopentan-2-yl]-4-methylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C)(C(Cc2ccccc2F)C(=O)C(Cc2ccccc2F)C2(C)CCN(C(=O)OC(C)(C)C)CC2)CC1.
What is the InChIKey of tert-butyl 4-[1,5-bis(2-fluorophenyl)-4-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-oxopentan-2-yl]-4-methylpiperidine-1-carboxylate?
The InChIKey is PNHOAEWENLPNGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H54F2N2O5/c1-36(2,3)47-34(45)42-21-17-38(7,18-22-42)29(25-27-13-9-11-15-31(27)40)33(44)30(26-28-14-10-12-16-32(28)41)39(8)19-23-43(24-20-39)35(46)48-37(4,5)6/h9-16,29-30H,17-26H2,1-8H3.
What are the key properties of tert-butyl 4-[1,5-bis(2-fluorophenyl)-4-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-oxopentan-2-yl]-4-methylpiperidine-1-carboxylate?
tert-butyl 4-[1,5-bis(2-fluorophenyl)-4-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-oxopentan-2-yl]-4-methylpiperidine-1-carboxylate has a molecular weight of 668.87 g/mol, XLogP of 8.63, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1,5-bis(2-fluorophenyl)-4-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-oxopentan-2-yl]-4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 174479489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).